CID 165360720

Dtxsid801340340

Structural Information

Molecular Formula
C17H16N4O7S3
SMILES
CC1=C(C(=O)N(N1)C2=CC=C(C=C2)SS(=O)(=O)O)N=NC3=C(C=CC(=C3)S(=O)(=O)C)O
InChI
InChI=1S/C17H16N4O7S3/c1-10-16(19-18-14-9-13(30(2,24)25)7-8-15(14)22)17(23)21(20-10)11-3-5-12(6-4-11)29-31(26,27)28/h3-9,20,22H,1-2H3,(H,26,27,28)
InChIKey
YIYCXWBDGOBHGS-UHFFFAOYSA-N
Compound name
4-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-5-methyl-3-oxo-2-(4-sulfosulfanylphenyl)-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.01813 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.02541 210.9
[M+Na]+ 507.00735 219.2
[M-H]- 483.01085 216.2
[M+NH4]+ 502.05195 216.4
[M+K]+ 522.98129 210.7
[M+H-H2O]+ 467.01539 203.6
[M+HCOO]- 529.01633 217.0
[M+CH3COO]- 543.03198 230.7
[M+Na-2H]- 504.99280 214.5
[M]+ 484.01758 215.3
[M]- 484.01868 215.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.